1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate

C23H26ClNO6 — CID 510324

IUPAC1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate
SMILESCOCCOc1oc(=O)c2cc(NC(=O)OC34CC5CC(CC(C5)C3)C4)ccc2c1Cl
InChIInChI=1S/C23H26ClNO6/c1-28-4-5-29-21-19(24)17-3-2-16(9-18(17)20(26)30-21)25-22(27)31-23-10-13-6-14(11-23)8-15(7-13)12-23/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,25,27)
InChIKeyJIAVLGFMUYQUCD-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.99
Rot. Bonds6

About 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate

1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate (PubChem CID 510324) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate.

Molecular Properties

Compound Name1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate
PubChem CID510324
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate
SMILESCOCCOc1oc(=O)c2cc(NC(=O)OC34CC5CC(CC(C5)C3)C4)ccc2c1Cl
InChIInChI=1S/C23H26ClNO6/c1-28-4-5-29-21-19(24)17-3-2-16(9-18(17)20(26)30-21)25-22(27)31-23-10-13-6-14(11-23)8-15(7-13)12-23/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,25,27)
InChIKeyJIAVLGFMUYQUCD-UHFFFAOYSA-N
XLogP4.99
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(4-chloro-3-ethoxy-1-oxoisochromen-7-yl)carbamate
CID 19018393
prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
CID 71524726
3-(7-acetamido-4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
CID 10384490
1-adamantyl N-(4-aminophenyl)carbamate
CID 89196644
N-[3-[1-(carbamothioylamino)propoxy]-4-chloro-1-oxoisochromen-7-yl]benzamide
CID 87908340
[(5S,7R)-3-amino-1-adamantyl] N-(4-methoxyphenyl)carbamate
CID 11141631
[[2-(1-adamantyl)acetyl]amino] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 72712579
N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787737
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
N-(4-methyl-2-oxochromen-7-yl)adamantane-1-carboxamide
CID 26053155
4-chloro-3-(3-cyclohexylpropoxy)isochromen-1-one
CID 44576351

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate?
The IUPAC name of 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate (CID 510324) is 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate.
What is the SMILES notation for 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate?
The canonical SMILES for 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate is COCCOc1oc(=O)c2cc(NC(=O)OC34CC5CC(CC(C5)C3)C4)ccc2c1Cl.
What is the InChIKey of 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate?
The InChIKey is JIAVLGFMUYQUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-28-4-5-29-21-19(24)17-3-2-16(9-18(17)20(26)30-21)25-22(27)31-23-10-13-6-14(11-23)8-15(7-13)12-23/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,25,27).
What are the key properties of 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate?
1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate has a molecular weight of 447.92 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate is sourced from PubChem (CID 510324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).